N-{2-[(2S)-2-hydroxy-2-phenylacetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 736412
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: N1(C(=O)[C@H](c2ccccc2)O)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C27H28N2O4/c1-33-24-10-6-5-7-20(24)12-14-25(30)28-23-13-11-19-15-16-29(18-22(19)17-23)27(32)26(31)21-8-3-2-4-9-21/h2-11,13,17,26,31H,12,14-16,18H2,1H3,(H,28,30)/t26-/m0/s1
• InChIKey: IQOZRSGACLCROZ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-2-hydroxy-2-phenylacetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{2-[(2S)-2-hydroxy-2-phenylacetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{2-[(2S)-2-hydroxy-2-phenylacetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6595542
• LogD (pH = 7.4): 3.6595504
• Log P: 3.6595545
• Molar Refractivity: 128.8907 cm^3
• Polarizability: 49.048557 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.67
• LOG S: -5.29
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6